1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone

C17H13BrN2O — CID 62770279

IUPAC1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccccc2)cn1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O/c18-16-8-6-14(7-9-16)17(21)12-20-11-15(10-19-20)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyIEFNYBTUZNNJTP-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.20
Rot. Bonds4

About 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone

1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone (PubChem CID 62770279) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
PubChem CID62770279
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccccc2)cn1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O/c18-16-8-6-14(7-9-16)17(21)12-20-11-15(10-19-20)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyIEFNYBTUZNNJTP-UHFFFAOYSA-N
XLogP4.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone (CID 62770279) is 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone is O=C(Cn1cc(-c2ccccc2)cn1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
The InChIKey is IEFNYBTUZNNJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c18-16-8-6-14(7-9-16)17(21)12-20-11-15(10-19-20)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone?
1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone has a molecular weight of 341.21 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone is sourced from PubChem (CID 62770279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).